N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

C29H26Cl2N4O4S — CID 68533177

IUPACN-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C29H26Cl2N4O4S/c30-25-10-7-23(19-26(25)31)39-28-4-2-1-3-27(28)33-40(37,38)24-8-5-22(6-9-24)29(36)35-17-15-34(16-18-35)20-21-11-13-32-14-12-21/h1-14,19,33H,15-18,20H2
InChIKeyHVQVBIJLLIJYBI-UHFFFAOYSA-N
MW597.52 g/mol
LogP5.94
Rot. Bonds8

About N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 68533177) has the molecular formula C29H26Cl2N4O4S and a molecular weight of 597.52 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID68533177
Molecular FormulaC29H26Cl2N4O4S
Molecular Weight597.52 g/mol
Exact Mass596.11
IUPAC NameN-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C29H26Cl2N4O4S/c30-25-10-7-23(19-26(25)31)39-28-4-2-1-3-27(28)33-40(37,38)24-8-5-22(6-9-24)29(36)35-17-15-34(16-18-35)20-21-11-13-32-14-12-21/h1-14,19,33H,15-18,20H2
InChIKeyHVQVBIJLLIJYBI-UHFFFAOYSA-N
XLogP5.94
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 68531721
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]benzenesulfonamide
CID 68527399
2-[4-[4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 68529167
4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 68529823
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68531485
N-(3,4-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 134014932
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
4-(4-benzylpiperazine-1-carbonyl)-N-quinolin-8-ylbenzenesulfonamide
CID 59634843
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (CID 68533177) is N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is HVQVBIJLLIJYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O4S/c30-25-10-7-23(19-26(25)31)39-28-4-2-1-3-27(28)33-40(37,38)24-8-5-22(6-9-24)29(36)35-17-15-34(16-18-35)20-21-11-13-32-14-12-21/h1-14,19,33H,15-18,20H2.
What are the key properties of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 597.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 68533177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).